N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclobutanamine

• ChemBase编号: 716985
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N(Cc1cnccc1)(CC1CCN(Cc2c(C)cccc2)CC1)C1CCC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C1CCC1)Cc1cccnc1
• InChI: InChI=1S/C24H33N3/c1-20-6-2-3-8-23(20)19-26-14-11-21(12-15-26)17-27(24-9-4-10-24)18-22-7-5-13-25-16-22/h2-3,5-8,13,16,21,24H,4,9-12,14-15,17-19H2,1H3
• InChIKey: YSGSRDMVYPXUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclobutanamine
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cyclobutanamine
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)cyclobutanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4622214
• LogD (pH = 7.4): -0.0016269253
• Log P: 4.3324046
• 摩尔折射率: 114.1789 cm^3
• 极化性: 44.553165 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.5
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7